2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

C9H11F3N4O2 — CID 136589359

IUPAC2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC[C@@H]1c1ncn[nH]1
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)4-18-8(17)16-3-1-2-6(16)7-13-5-14-15-7/h5-6H,1-4H2,(H,13,14,15)/t6-/m1/s1
InChIKeyQTGOXBJTHHXPIL-ZCFIWIBFSA-N
MW264.21 g/mol
LogP1.64
Rot. Bonds2

About 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 136589359) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID136589359
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCC[C@@H]1c1ncn[nH]1
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)4-18-8(17)16-3-1-2-6(16)7-13-5-14-15-7/h5-6H,1-4H2,(H,13,14,15)/t6-/m1/s1
InChIKeyQTGOXBJTHHXPIL-ZCFIWIBFSA-N
XLogP1.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylic acid
CID 126623960
tert-butyl (2S,4R)-4-fluoro-2-[5-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 135178904
tert-butyl (2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 140882351
tert-butyl 4,4-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 176411591
tert-butyl (2S)-4,4-difluoro-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
CID 176411629
tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 177148051
2,2,2-trifluoroethyl N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)carbamate
CID 64517155
2,2,2-trifluoroethyl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 64523157
ethyl {[(2S,4S)-4-fluoro-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidin-2-yl]methyl}carbamate
CID 70768107
2,2,2-trifluoroethyl N-[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 103912451
tert-butyl (2R)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 125450892
tert-butyl (2S)-2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxylate
CID 125450899

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (CID 136589359) is 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCC[C@@H]1c1ncn[nH]1.
What is the InChIKey of 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is QTGOXBJTHHXPIL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-9(11,12)4-18-8(17)16-3-1-2-6(16)7-13-5-14-15-7/h5-6H,1-4H2,(H,13,14,15)/t6-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 264.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2R)-2-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 136589359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).